State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method

doi:10.1088/1674-1056/abf559

中国物理B ›› 2021, Vol. 30 ›› Issue (7): 73102-073102.doi: 10.1088/1674-1056/abf559

State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method

Juan Zhao(赵娟)¹, Da-Guang Yue(岳大光)¹, Lu-Lu Zhang(张路路)¹, Shang Gao(高尚)¹, Zhong-Bo Liu(刘中波)¹, and Qing-Tian Meng(孟庆田)^2,†

1 School of Science, Shandong Jiaotong University, Jinan 250357, China;
2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2021-03-12 修回日期:2021-04-01 接受日期:2021-04-07 出版日期:2021-06-22 发布日期:2021-07-09
通讯作者: Qing-Tian Meng E-mail:qtmeng@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11504206 and 12004216), the Ph. D. Research Start-up Fund of Shandong Jiaotong University (Grant No. BS2020025), and the Shandong Natural Science Foundation, China (Grant Nos. ZR2020MF102 and ZR2020QA064).

State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method

Juan Zhao(赵娟)¹, Da-Guang Yue(岳大光)¹, Lu-Lu Zhang(张路路)¹, Shang Gao(高尚)¹, Zhong-Bo Liu(刘中波)¹, and Qing-Tian Meng(孟庆田)^2,†

1 School of Science, Shandong Jiaotong University, Jinan 250357, China;
2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2021-03-12 Revised:2021-04-01 Accepted:2021-04-07 Online:2021-06-22 Published:2021-07-09
Contact: Qing-Tian Meng E-mail:qtmeng@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11504206 and 12004216), the Ph. D. Research Start-up Fund of Shandong Jiaotong University (Grant No. BS2020025), and the Shandong Natural Science Foundation, China (Grant Nos. ZR2020MF102 and ZR2020QA064).

摘要/Abstract

摘要： State-to-state time-dependent quantum dynamics calculations have been carried out to study ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HH}^{\prime}+{\rm D/HD}+{\rm H}^{\prime}$ reactions on BKMP2 surface. The total integral cross sections of both reactions are in good agreement with earlier theoretical and experimental results, moreover the rotational state-resolved reaction cross sections of ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HH}^{\prime}+{\rm D}$ at collision energy $E_{\rm C} =0.5$ eV are closer to the experimental values than the ones calculated by Chao et al. [J. Chem. Phys. 117 8341 (2002)], which proves the higher precision of the quantum calculation in this work. In addition, the state-to-state dynamics of ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HD}^{\prime}+{\rm H}$ reaction channel have been discussed in detail, and the differences of the micro-mechanism of the two reaction channels have been revealed and analyzed clearly.

关键词: state-to-state, time-dependent quantum wave-packet method, differential cross sections

Abstract: State-to-state time-dependent quantum dynamics calculations have been carried out to study ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HH}^{\prime}+{\rm D/HD}+{\rm H}^{\prime}$ reactions on BKMP2 surface. The total integral cross sections of both reactions are in good agreement with earlier theoretical and experimental results, moreover the rotational state-resolved reaction cross sections of ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HH}^{\prime}+{\rm D}$ at collision energy $E_{\rm C} =0.5$ eV are closer to the experimental values than the ones calculated by Chao et al. [J. Chem. Phys. 117 8341 (2002)], which proves the higher precision of the quantum calculation in this work. In addition, the state-to-state dynamics of ${\rm H}+{\rm DH}^{\prime} \rightarrow {\rm HD}^{\prime}+{\rm H}$ reaction channel have been discussed in detail, and the differences of the micro-mechanism of the two reaction channels have been revealed and analyzed clearly.

Key words: state-to-state, time-dependent quantum wave-packet method, differential cross sections

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

Juan Zhao(赵娟), Da-Guang Yue(岳大光), Lu-Lu Zhang(张路路), Shang Gao(高尚), Zhong-Bo Liu(刘中波), and Qing-Tian Meng(孟庆田). State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method[J]. 中国物理B, 2021, 30(7): 73102-073102.

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State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method

State-to-state dynamics of reactions H+DH'(v = 0,j = 0) → HH'(v',j')+D/HD(v',j')+H' with time-dependent quantum wave packet method

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